Molecule card · MolClass #51775

14728487

14728487: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14728487Mitochondrial Fusion · compound_name
MolClass ID: 51775
InChIKey: DEBVRPXOFKEIEO-LZYPDUGYSA-N
Canonical SMILES: COc2ccc3C(=O)C(OC(=O)NC(Cc1ccccc1)C(=O)OC)C(Oc3(c2))c4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C28H25NO9/c1-33-18-9-10-19-22(14-18)37-25(17-8-11-21-23(13-17)36-15-35-21)26(24(19)30)38-28(32)29-20(27(31)34-2)12-16-6-4-3-5-7-16/h3-11,13-14,20,25-26H,12,15H2,1-2H3,(H,29,32)/t20-,25+,26-/m0/s1
Stored Murcko scaffold: O([CH]NCCc1ccccc1)C2[CH]c3ccccc3OC2c4ccc5OCOc5c4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.941; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728487